2056311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 4 -1 8 1 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 11 11 11 12 12 13 13 16 16 17 17 18 19 19 20 20 21 22 22 10 14 15 8 8 10 11 14 14 15 26 18 10 12 15 19 23 24 13 25 16 17 18 27 20 28 21 22 29 21 30 31 32 33 2 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 1 1 9 10 15 12 25 13 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 2.866 6.3301 4.5981 4.5981 5.4641 4.5981 5.4641 4.5981 3.732 3.732 4.5981 2.866 2.866 5.4641 4.5981 3.732 2 3.732 5.4641 2 2.866 5.4641 3.9875 4.386 2.3291 6.001 4.269 1.4631 6.001 1.4631 2.866 4.9272 6.001 -1.75 -1.75 1.25 4.25 2.75 -1.75 -0.25 3.25 -0.25 -1.25 -2.75 0.25 1.25 -1.25 0.25 1.75 1.75 2.75 -3.25 2.75 3.25 -4.25 -2.6423 -3.3326 -0.06 0.06 1.44 1.44 -2.94 3.06 3.87 -4.56 -4.56 8 8 8 8 8 8 13 13 16 17 18 20 16 17 18 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 563 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07338000000000000000000000000000000000000003C4000000000000000010000001E00140000000C08C1980431C083D040008902255253008200002002002888010864CA88202A88D19184200068872288C9871080000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-allyl-5-[(3-nitrophenyl)methylene]hexahydropyrimidine-2,4,6-trione IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (5<I>E</I>)-5-[(3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-5-[(3-nitrophenyl)methylidene]-1-prop-2-enyl-1,3-diazinane-2,4,6-trione IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (5E)-1-allyl-5-(3-nitrobenzylidene)barbituric acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C14H11N3O5/c1-2-6-16-13(19)11(12(18)15-14(16)20)8-9-4-3-5-10(7-9)17(21)22/h2-5,7-8H,1,6H2,(H,15,18,20)/b11-8+ InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 SCTZFVADUCQPJX-DHZHZOJOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06987046 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C14H11N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.25 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)C(=CC2=CC(=CC=C2)[N+](=O)[O-])C(=O)NC1=O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C=CCN1C(=O)/C(=C/C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)NC1=O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 301.06987046 22 0 0 0 1 1 0 0 1 -1